how to use emc - Githubissues

When I use emc, except the download test, GaAs, other results are all not right. I need some help.

For example, I calculated Si, the INPCAR:

0.00 0.00 0.00 0.01 4 V 0.000000000 2.732854000 2.732854000 2.732854000 0.000000000 2.732854000 2.732854000 2.732854000 0.000000000 ___--

THE POSCAR we used to calculate band: system 1.0 0.0000000000000000 2.7328540000000000 2.7328540000000000 2.7328540000000000 0.0000000000000000 2.7328540000000000 2.7328540000000000 2.7328540000000000 0.0000000000000000 Si 2 direct 0.7500000000000000 0.7500000000000000 0.7500000000000000 Si 0.5000000000000000 0.5000000000000000 0.5000000000000000 Si

and the EIGENVAL file：

2    2    1    1

0.2041030E+02 0.3864839E-09 0.3864839E-09 0.3864839E-09 0.5000000E-15 1.000000000000000E-004 CAR unknown system
8 120 28

0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8333333E-02 1 -6.193850 1.000000 2 5.643881 1.000000 3 5.643883 1.000000 4 5.643883 1.000000 5 8.203982 0.000000 6 8.203983 0.000000 7 8.203983 0.000000 8 8.784824 0.000000 9 13.423439 0.000000 10 13.423439 0.000000 11 13.517304 0.000000 12 16.850600 0.000000 13 16.850601 0.000000 14 16.850601 0.000000 15 20.917058 0.000000 16 28.736265 0.000000 17 28.736265 0.000000 18 28.736265 0.000000 19 29.891393 0.000000 20 29.891393 0.000000 21 31.132574 0.000000 22 31.132576 0.000000 23 31.132576 0.000000 24 34.611195 0.000000 25 34.611195 0.000000 26 34.611196 0.000000 27 40.551952 0.000000 28 40.551953 0.000000

0.0000000E+00 0.2631579E-01 0.0000000E+00 0.8333333E-02 1 -6.184917 1.000000 2 5.535562 1.000000 3 5.628409 1.000000 4 5.628411 1.000000 5 8.226594 0.000000 6 8.226595 0.000000 7 8.228732 0.000000 8 8.852631 0.000000 9 13.390742 0.000000 10 13.390742 0.000000 11 13.557328 0.000000 12 16.812274 0.000000 13 16.912509 0.000000 14 16.912509 0.000000 15 20.982567 0.000000 16 28.603427 0.000000 17 28.641493 0.000000 18 28.641493 0.000000 19 29.790246 0.000000 20 29.790246 0.000000 21 31.215724 0.000000 22 31.215726 0.000000 23 31.252487 0.000000 24 34.619408 0.000000 25 34.743707 0.000000 26 34.743708 0.000000 27 40.400355 0.000000 28 40.524208 0.000000

0.0000000E+00 0.5263158E-01 0.0000000E+00 0.8333333E-02 1 -6.158084 1.000000 2 5.250100 1.000000 3 5.584016 1.000000 4 5.584017 1.000000 5 8.249680 0.000000 6 8.291760 0.000000 7 8.291761 0.000000 8 9.072266 0.000000 9 13.301228 0.000000 10 13.301228 0.000000 11 13.674675 0.000000 12 16.708362 0.000000 13 17.090165 0.000000 14 17.090165 0.000000 15 21.171115 0.000000 16 28.274358 0.000000 17 28.329946 0.000000 18 28.329947 0.000000 19 29.629245 0.000000 20 29.629245 0.000000 21 31.373930 0.000000 22 31.373931 0.000000 23 31.557054 0.000000 24 34.643992 0.000000 25 35.115889 0.000000 26 35.115890 0.000000 27 39.979665 0.000000 28 40.442403 0.000000

0.0000000E+00 0.7894737E-01 0.0000000E+00 0.8333333E-02 1 -6.113476 1.000000 2 4.856390 1.000000 3 5.515940 1.000000 4 5.515941 1.000000 5 8.221845 0.000000 6 8.392240 0.000000 7 8.392241 0.000000 8 9.421640 0.000000 9 13.175611 0.000000 10 13.175611 0.000000 11 13.860687 0.000000 12 16.558927 0.000000 13 17.364394 0.000000 14 17.364394 0.000000 15 21.461958 0.000000 16 27.814638 0.000000 17 27.814639 0.000000 18 27.820994 0.000000 19 29.541097 0.000000 20 29.541097 0.000000 21 31.518029 0.000000 22 31.518030 0.000000 23 31.946884 0.000000 24 34.684773 0.000000 25 35.666549 0.000000 26 35.666550 0.000000 27 39.376838 0.000000 28 40.310534 0.000000

0.0000000E+00 0.1052632E+00 0.0000000E+00 0.8333333E-02 1 -6.051188 1.000000 2 4.404843 1.000000 3 5.431522 1.000000 4 5.431524 1.000000 5 8.155867 0.000000 6 8.518194 0.000000 7 8.518195 0.000000 8 9.844487 0.000000 9 13.037100 0.000000 10 13.037100 0.000000 11 14.099158 0.000000 12 16.397071 0.000000 13 17.716311 0.000000 14 17.716311 0.000000 15 21.831772 0.000000 16 27.178386 0.000000 17 27.178387 0.000000 18 27.314824 0.000000 19 29.522376 0.000000 20 29.522376 0.000000 21 31.635676 0.000000 22 31.635678 0.000000 23 32.356378 0.000000 24 34.741450 0.000000 25 36.330029 0.000000 26 36.330030 0.000000 27 38.642882 0.000000 28 40.127037 0.000000

0.0000000E+00 0.1315789E+00 0.0000000E+00 0.8333333E-02 1 -5.971540 1.000000 2 3.926926 1.000000 3 5.334814 1.000000 4 5.334815 1.000000 5 8.068439 0.000000 6 8.657148 0.000000 7 8.657149 0.000000 8 10.301743 0.000000 9 12.905887 0.000000 10 12.905887 0.000000 11 14.360064 0.000000 12 16.264767 0.000000 13 18.120112 0.000000 14 18.120112 0.000000 15 22.257010 0.000000 16 26.472414 0.000000 17 26.472415 0.000000 18 26.783023 0.000000 19 29.528551 0.000000 20 29.528551 0.000000 21 31.719726 0.000000 22 31.719727 0.000000 23 32.776155 0.000000 24 34.813582 0.000000 25 37.031457 0.000000 26 37.031457 0.000000 27 37.849545 0.000000 28 39.900938 0.000000

0.0000000E+00 0.1578947E+00 0.0000000E+00 0.8333333E-02 1 -5.874702 1.000000 2 3.437593 1.000000 3 5.234033 1.000000 4 5.234034 1.000000 5 7.969181 0.000000 6 8.797892 0.000000 7 8.797893 0.000000 8 10.773419 0.000000 9 12.806031 0.000000 10 12.806031 0.000000 11 14.588794 0.000000 12 16.223891 0.000000 13 18.568615 0.000000 14 18.568616 0.000000 15 22.714444 0.000000 16 25.757586 0.000000 17 25.757587 0.000000 18 26.260916 0.000000 19 29.558758 0.000000 20 29.558758 0.000000 21 31.803824 0.000000 22 31.803825 0.000000 23 33.178243 0.000000 24 34.900555 0.000000 25 37.021941 0.000000 26 37.706067 0.000000 27 37.706068 0.000000 28 39.659887 0.000000

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0.0000000E+00 0.2368421E+00 0.0000000E+00 0.8333333E-02 1 -5.486010 1.000000 2 1.981141 1.000000 3 4.938333 1.000000 4 4.938335 1.000000 5 7.658273 0.000000 6 9.115333 0.000000 7 9.115334 0.000000 8 12.181790 0.000000 9 12.813000 0.000000 10 12.813001 0.000000 11 14.628005 0.000000 12 17.114981 0.000000 13 20.019009 0.000000 14 20.019010 0.000000 15 23.607031 0.000000 16 23.699636 0.000000 17 23.699637 0.000000 18 25.398475 0.000000 19 29.669793 0.000000 20 29.669793 0.000000 21 32.019881 0.000000 22 32.019882 0.000000 23 33.708038 0.000000 24 34.949907 0.000000 25 35.239463 0.000000 26 37.618314 0.000000 27 37.618315 0.000000 28 39.159273 0.000000

0.0000000E+00 0.2631579E+00 0.0000000E+00 0.8333333E-02 1 -5.326119 1.000000 2 1.515696 1.000000 3 4.850293 1.000000 4 4.850295 1.000000 5 7.563151 0.000000 6 9.161607 0.000000 7 9.161608 0.000000 8 12.623740 0.000000 9 12.949917 0.000000 10 12.949918 0.000000 11 14.533739 0.000000 12 17.649020 0.000000 13 20.431593 0.000000 14 20.431594 0.000000 15 23.158079 0.000000 16 23.158079 0.000000 17 23.364818 0.000000 18 25.745856 0.000000 19 29.698789 0.000000 20 29.698789 0.000000 21 32.089344 0.000000 22 32.089345 0.000000 23 33.078655 0.000000 24 34.995130 0.000000 25 35.374506 0.000000 26 36.861939 0.000000 27 36.861940 0.000000 28 38.897499 0.000000

0.0000000E+00 0.2894737E+00 0.0000000E+00 0.8333333E-02 1 -5.153183 1.000000 2 1.065926 1.000000 3 4.769846 1.000000 4 4.769847 1.000000 5 7.473713 0.000000 6 9.178597 0.000000 7 9.178598 0.000000 8 13.018342 0.000000 9 13.158004 0.000000 10 13.158004 0.000000 11 14.475969 0.000000 12 18.210149 0.000000 13 20.640052 0.000000 14 20.640053 0.000000 15 22.857598 0.000000 16 22.857598 0.000000 17 22.968055 0.000000 18 26.293583 0.000000 19 29.721754 0.000000 20 29.721755 0.000000 21 32.153174 0.000000 22 32.153175 0.000000 23 32.245402 0.000000 24 35.182060 0.000000 25 35.516868 0.000000 26 36.059102 0.000000 27 36.059103 0.000000 28 38.652229 0.000000

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0.0000000E+00 0.3421053E+00 0.0000000E+00 0.8333333E-02 1 -4.776978 1.000000 2 0.226317 1.000000 3 4.634530 1.000000 4 4.634531 1.000000 5 7.321350 0.000000 6 9.148144 0.000000 7 9.148145 0.000000 8 13.462988 0.000000 9 13.754753 0.000000 10 13.754753 0.000000 11 14.726720 0.000000 12 19.228810 0.000000 13 20.045632 0.000000 14 20.045633 0.000000 15 22.251767 0.000000 16 23.365311 0.000000 17 23.365311 0.000000 18 27.598942 0.000000 19 29.663820 0.000000 20 29.663820 0.000000 21 30.475215 0.000000 22 32.242578 0.000000 23 32.242579 0.000000 24 34.534727 0.000000 25 34.534728 0.000000 26 35.399141 0.000000 27 35.810436 0.000000 28 38.244199 0.000000

0.0000000E+00 0.3684211E+00 0.0000000E+00 0.8333333E-02 1 -4.580790 1.000000 2 -0.153228 1.000000 3 4.580806 1.000000 4 4.580807 1.000000 5 7.260126 0.000000 6 9.117578 0.000000 7 9.117579 0.000000 8 13.486753 0.000000 9 14.134611 0.000000 10 14.134612 0.000000 11 15.074227 0.000000 12 19.495470 0.000000 13 19.498999 0.000000 14 19.499000 0.000000 15 22.180127 0.000000 16 23.938593 0.000000 17 23.938593 0.000000 18 28.277725 0.000000 19 29.545314 0.000000 20 29.545314 0.000000 21 29.606178 0.000000 22 32.267533 0.000000 23 32.267534 0.000000 24 33.900404 0.000000 25 33.900404 0.000000 26 35.361909 0.000000 27 35.952852 0.000000 28 38.099495 0.000000

0.0000000E+00 0.3947368E+00 0.0000000E+00 0.8333333E-02 1 -4.387310 1.000000 2 -0.497441 1.000000 3 4.536585 1.000000 4 4.536587 1.000000 5 7.209528 0.000000 6 9.083357 0.000000 7 9.083358 0.000000 8 13.457151 0.000000 9 14.547572 0.000000 10 14.547573 0.000000 11 15.489314 0.000000 12 18.915110 0.000000 13 18.915111 0.000000 14 19.466453 0.000000 15 22.436542 0.000000 16 24.571797 0.000000 17 24.571798 0.000000 18 28.537119 0.000000 19 29.172147 0.000000 20 29.324796 0.000000 21 29.324796 0.000000 22 32.237652 0.000000 23 32.237652 0.000000 24 33.411482 0.000000 25 33.411483 0.000000 26 35.163593 0.000000 27 36.084669 0.000000 28 37.979139 0.000000

0.0000000E+00 0.4210526E+00 0.0000000E+00 0.8333333E-02 1 -4.206715 1.000000 2 -0.795789 1.000000 3 4.502062 1.000000 4 4.502064 1.000000 5 7.168522 0.000000 6 9.052007 0.000000 7 9.052008 0.000000 8 13.414994 0.000000 9 14.992986 0.000000 10 14.992987 0.000000 11 15.923610 0.000000 12 18.326463 0.000000 13 18.326464 0.000000 14 19.209805 0.000000 15 22.945059 0.000000 16 25.240201 0.000000 17 25.240201 0.000000 18 27.737970 0.000000 19 28.977769 0.000000 20 28.977769 0.000000 21 29.785839 0.000000 22 32.154711 0.000000 23 32.154711 0.000000 24 33.105189 0.000000 25 33.105189 0.000000 26 34.802397 0.000000 27 36.198883 0.000000 28 37.894820 0.000000

0.0000000E+00 0.4473684E+00 0.0000000E+00 0.8333333E-02 1 -4.053989 1.000000 2 -1.032821 1.000000 3 4.477368 1.000000 4 4.477370 1.000000 5 7.140013 0.000000 6 9.027221 0.000000 7 9.027222 0.000000 8 13.378025 0.000000 9 15.461706 0.000000 10 15.461707 0.000000 11 16.345201 0.000000 12 17.753615 0.000000 13 17.753616 0.000000 14 18.863139 0.000000 15 23.611909 0.000000 16 25.925792 0.000000 17 25.925792 0.000000 18 26.887545 0.000000 19 28.506269 0.000000 20 28.506270 0.000000 21 30.436398 0.000000 22 32.051877 0.000000 23 32.051877 0.000000 24 32.955670 0.000000 25 32.955671 0.000000 26 34.345338 0.000000 27 36.287983 0.000000 28 37.844386 0.000000

0.0000000E+00 0.4736842E+00 0.0000000E+00 0.8333333E-02 1 -3.948885 1.000000 2 -1.188595 1.000000 3 4.462530 1.000000 4 4.462531 1.000000 5 7.122859 0.000000 6 9.011451 0.000000 7 9.011452 0.000000 8 13.353710 0.000000 9 15.930162 0.000000 10 15.930163 0.000000 11 16.695493 0.000000 12 17.221991 0.000000 13 17.221992 0.000000 14 18.541889 0.000000 15 24.344933 0.000000 16 26.058147 0.000000 17 26.612547 0.000000 18 26.612548 0.000000 19 27.935873 0.000000 20 27.935873 0.000000 21 30.969100 0.000000 22 31.975543 0.000000 23 31.975543 0.000000 24 32.895976 0.000000 25 32.895976 0.000000 26 33.911470 0.000000 27 36.344953 0.000000 28 37.821748 0.000000

0.0000000E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02 1 -3.910408 1.000000 2 -1.243253 1.000000 3 4.458258 1.000000 4 4.458259 1.000000 5 7.117444 0.000000 6 9.006841 0.000000 7 9.006841 0.000000 8 13.345713 0.000000 9 16.253576 0.000000 10 16.253577 0.000000 11 16.848969 0.000000 12 16.904026 0.000000 13 16.904027 0.000000 14 18.396765 0.000000 15 24.930341 0.000000 16 25.448446 0.000000 17 27.207295 0.000000 18 27.207295 0.000000 19 27.392641 0.000000 20 27.392641 0.000000 21 31.204231 0.000000 22 31.958837 0.000000 23 31.958837 0.000000 24 32.885066 0.000000 25 32.885067 0.000000 26 33.714145 0.000000 27 36.367041 0.000000 28 37.848662 0.000000

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0.1052632E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02 1 -3.850060 1.000000 2 -1.089291 1.000000 3 3.624599 1.000000 4 4.194169 1.000000 5 7.773264 0.000000 6 8.990327 0.000000 7 9.546534 0.000000 8 13.327032 0.000000 9 14.523194 0.000000 10 16.146148 0.000000 11 17.004918 0.000000 12 17.158796 0.000000 13 17.930963 0.000000 14 20.014827 0.000000 15 24.034586 0.000000 16 25.523624 0.000000 17 25.842440 0.000000 18 26.829216 0.000000 19 27.676606 0.000000 20 27.813386 0.000000 21 30.504916 0.000000 22 31.363638 0.000000 23 31.579925 0.000000 24 33.156835 0.000000 25 33.631540 0.000000 26 34.724506 0.000000 27 35.728822 0.000000 28 35.982014 0.000000

0.1315789E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02 1 -3.814092 1.000000 2 -1.011520 1.000000 3 3.309386 1.000000 4 4.070656 1.000000 5 7.810358 0.000000 6 9.215060 0.000000 7 9.824166 0.000000 8 12.829578 0.000000 9 14.660695 0.000000 10 16.127231 0.000000 11 17.104676 0.000000 12 17.270346 0.000000 13 18.029866 0.000000 14 20.715133 0.000000 15 23.784351 0.000000 16 25.104404 0.000000 17 25.810416 0.000000 18 26.567224 0.000000 19 27.399877 0.000000 20 27.928964 0.000000 21 30.049595 0.000000 22 31.524992 0.000000 23 31.920319 0.000000 24 32.982028 0.000000 25 33.552145 0.000000 26 35.169269 0.000000 27 35.240544 0.000000 28 35.719340 0.000000

0.1578947E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02 1 -3.768634 1.000000 2 -0.925964 1.000000 3 3.000422 1.000000 4 3.938259 1.000000 5 7.732611 0.000000 6 9.577443 0.000000 7 10.148904 0.000000 8 12.233279 0.000000 9 14.920611 0.000000 10 16.117496 0.000000 11 17.255897 0.000000 12 17.390383 0.000000 13 18.117643 0.000000 14 21.415699 0.000000 15 23.571809 0.000000 16 24.703829 0.000000 17 25.741341 0.000000 18 26.257443 0.000000 19 26.865278 0.000000 20 28.227336 0.000000 21 29.613071 0.000000 22 31.731298 0.000000 23 32.410921 0.000000 24 32.670672 0.000000 25 33.248854 0.000000 26 34.897645 0.000000 27 35.637968 0.000000 28 35.693855 0.000000

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0.5000000E+00 0.5000000E+00 0.3684211E+00 0.8333333E-02 1 -3.814092 1.000000 2 -1.011521 1.000000 3 3.309386 1.000000 4 4.070657 1.000000 5 7.810358 0.000000 6 9.215060 0.000000 7 9.824167 0.000000 8 12.829578 0.000000 9 14.660695 0.000000 10 16.127232 0.000000 11 17.104676 0.000000 12 17.270347 0.000000 13 18.029865 0.000000 14 20.715132 0.000000 15 23.784351 0.000000 16 25.104404 0.000000 17 25.810416 0.000000 18 26.567224 0.000000 19 27.399878 0.000000 20 27.928964 0.000000 21 30.049595 0.000000 22 31.524992 0.000000 23 31.920319 0.000000 24 32.982028 0.000000 25 33.552145 0.000000 26 35.169269 0.000000 27 35.240545 0.000000 28 35.719340 0.000000

0.5000000E+00 0.5000000E+00 0.3947368E+00 0.8333333E-02 1 -3.850060 1.000000 2 -1.089291 1.000000 3 3.624599 1.000000 4 4.194170 1.000000 5 7.773263 0.000000 6 8.990327 0.000000 7 9.546535 0.000000 8 13.327032 0.000000 9 14.523194 0.000000 10 16.146148 0.000000 11 17.004917 0.000000 12 17.158796 0.000000 13 17.930962 0.000000 14 20.014826 0.000000 15 24.034586 0.000000 16 25.523625 0.000000 17 25.842440 0.000000 18 26.829216 0.000000 19 27.676606 0.000000 20 27.813386 0.000000 21 30.504916 0.000000 22 31.363638 0.000000 23 31.579925 0.000000 24 33.156835 0.000000 25 33.631540 0.000000 26 34.724506 0.000000 27 35.728822 0.000000 28 35.982013 0.000000

0.5000000E+00 0.5000000E+00 0.4210526E+00 0.8333333E-02 1 -3.877197 1.000000 2 -1.154312 1.000000 3 3.928804 1.000000 4 4.301305 1.000000 5 7.601498 0.000000 6 8.924324 0.000000 7 9.319533 0.000000 8 13.527231 0.000000 9 14.726609 0.000000 10 16.171472 0.000000 11 16.940821 0.000000 12 17.060091 0.000000 13 17.801440 0.000000 14 19.355177 0.000000 15 24.297848 0.000000 16 25.810745 0.000000 17 25.964884 0.000000 18 27.028204 0.000000 19 27.494910 0.000000 20 28.008118 0.000000 21 30.955786 0.000000 22 31.266493 0.000000 23 31.462842 0.000000 24 33.185774 0.000000 25 33.506198 0.000000 26 34.334580 0.000000 27 36.301126 0.000000 28 36.439077 0.000000

0.5000000E+00 0.5000000E+00 0.4473684E+00 0.8333333E-02 1 -3.896097 1.000000 2 -1.203094 1.000000 3 4.195162 1.000000 4 4.385183 1.000000 5 7.374115 0.000000 6 8.948738 0.000000 7 9.148445 0.000000 8 13.469324 0.000000 9 15.240830 0.000000 10 16.197925 0.000000 11 16.901623 0.000000 12 16.978229 0.000000 13 17.585541 0.000000 14 18.811427 0.000000 15 24.562462 0.000000 16 25.701832 0.000000 17 26.410409 0.000000 18 27.147704 0.000000 19 27.399903 0.000000 20 27.943132 0.000000 21 31.191594 0.000000 22 31.419890 0.000000 23 31.577710 0.000000 24 33.108994 0.000000 25 33.266324 0.000000 26 34.016045 0.000000 27 36.722410 0.000000 28 36.980955 0.000000

0.5000000E+00 0.5000000E+00 0.4736842E+00 0.8333333E-02 1 -3.907231 1.000000 2 -1.233257 1.000000 3 4.386316 1.000000 4 4.438973 1.000000 5 7.188759 0.000000 6 8.988917 0.000000 7 9.042246 0.000000 8 13.380799 0.000000 9 15.832452 0.000000 10 16.219543 0.000000 11 16.879924 0.000000 12 16.922850 0.000000 13 17.211063 0.000000 14 18.490046 0.000000 15 24.803941 0.000000 16 25.543664 0.000000 17 26.853995 0.000000 18 27.195251 0.000000 19 27.379039 0.000000 20 27.680009 0.000000 21 31.192802 0.000000 22 31.778384 0.000000 23 31.813652 0.000000 24 32.968673 0.000000 25 33.012351 0.000000 26 33.795233 0.000000 27 36.480618 0.000000 28 37.509813 0.000000

while I try step-size from 0.005 to 0.05, all the results are not right. the result from other calculation: 0.26 and 0.29me while one of results from emc is

+++++++++++++++++++++++ Effective mass calculator 1.51py Stencil: 3 License: MIT Developed by: Alexandr Fonari and Chris Sutton Started at: 2017-11-17 16:03

Contents of the input_file_G file:

0.4210526 0.4210526 0.0000000 0.02 5 V 0.000000000 2.732854000 2.732854000 2.732854000 0.000000000 2.732854000 2.732854000 2.732854000 0.000000000

==========

Successfully opened EIGENVAL, preparing to parse it...

-> fd_effmass_st3: Effective mass tensor:

 6.27586577      9.24066340      6.54606517
 9.24066340     -2.77935136      2.64544601
 6.54606517      2.64544601    -34.02472892

Principle effective masses and directions:

Effective mass (0): -0.028 Original eigenvectors: -0.14770 -0.03865 0.98828 Normal fractional coordinates: -0.93418 -0.74852 1.00000

Effective mass (1): -0.118 Original eigenvectors: -0.51604 0.85545 -0.04366 Normal fractional coordinates: -0.93829 1.00000 -0.27069

Effective mass (2): 0.077 Original eigenvectors: 0.84373 0.51644 0.14630 Normal fractional coordinates: -0.14911 0.39015 1.00000 +++++++++++++++++++++++++++++++=

I have some problems: (1) the basis in input file is from the optimized structure or initial structure?

(2) for different systems, what's the value of stepsize is better?

(3) What's the relationship between "Original eigenvectors" and "reciprocal lattice vectors" from OUTCAR? Thanks a lot!

afonari / emc

how to use emc #14